N-cyclooctyl-2-({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)acetamide

• ChemBase ID: 634998
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: [nH]1c(nc(cc1=O)C)NCCNCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CNCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H29N5O2/c1-13-11-15(23)22-17(20-13)19-10-9-18-12-16(24)21-14-7-5-3-2-4-6-8-14/h11,14,18H,2-10,12H2,1H3,(H,21,24)(H2,19,20,22,23)
• InChIKey: UVQWHGSCVRSOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-2-({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)acetamide
• IUPAC Traditional name: N-cyclooctyl-2-({2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}amino)acetamide
• Synonyms: N-cyclooctyl-2-({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.110422
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.9848956
• LogD (pH = 7.4): 0.6124558
• Log P: 0.79000676
• Molar Refractivity: 94.4863 cm^3
• Polarizability: 36.16169 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.89
• LOG S: -3.26
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 7